CID 512186

2,4(1h,3h)-pyrimidinedione, 5-[(e)-2-bromoethenyl]-1-[(1r,2r,3r,4r)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-

Structural Information

Molecular Formula
C12H15BrN2O5
SMILES
C1[C@@H]([C@H]([C@@H]([C@@H]1N2C=C(C(=O)NC2=O)C=CBr)O)O)CO
InChI
InChI=1S/C12H15BrN2O5/c13-2-1-6-4-15(12(20)14-11(6)19)8-3-7(5-16)9(17)10(8)18/h1-2,4,7-10,16-18H,3,5H2,(H,14,19,20)/t7-,8-,9-,10-/m1/s1
InChIKey
BITYEQLJKLJCLP-ZYUZMQFOSA-N
Compound name
5-(2-bromoethenyl)-1-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.01642 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.02370 167.0
[M+Na]+ 369.00564 178.6
[M-H]- 345.00914 169.4
[M+NH4]+ 364.05024 181.1
[M+K]+ 384.97958 164.9
[M+H-H2O]+ 329.01368 166.1
[M+HCOO]- 391.01462 180.5
[M+CH3COO]- 405.03027 197.3
[M+Na-2H]- 366.99109 166.9
[M]+ 346.01587 182.8
[M]- 346.01697 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.